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CeFeSi2

Alexandria ALEX

Alex-ID: agm005805889 · Space group: Cmmm (#65)

Basic Information

Formula
CeFeSi2
Alex-ID
agm005805889
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
135.21
ų
Cell a
4.0448
Å
Cell b
3.9678
Å
Cell c
8.6552
Å
α angle
103.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeFeSi2
Ce
2.00 · 25.0%
Fe
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.6418
eV/atom
Corrected total energy
-55.6196
eV
Raw total energy
-55.6196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.3205
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

ABC2_645_spg65

Decomposition

CeFeSi2

Computed at

2023-07-13 12:03:31.602976

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805889).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005805889
data_agm005805889
_cell_length_a     4.04483
_cell_length_b     3.96782
_cell_length_c     8.65519
_cell_angle_alpha  103.25094
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.21031
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.85672 0.71345 1.00000
  Ce2 Ce 0.00000 0.14328 0.28655 1.00000
  Fe1 Fe 0.50000 0.57354 0.14709 1.00000
  Fe2 Fe 0.50000 0.42646 0.85291 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.70914 0.41829 1.00000
  Si4 Si 0.50000 0.29086 0.58171 1.00000
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